6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride

About 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (PubChem CID 169239714) has the molecular formula C31H31Cl3FNO and a molecular weight of 558.95 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.

Molecular Properties

Compound Name	6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
PubChem CID	169239714
Molecular Formula	C31H31Cl3FNO
Molecular Weight	558.95 g/mol
Exact Mass	557.15
IUPAC Name	6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
SMILES	Cl.Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CCN(CCCF)C2)cc1
InChI	InChI=1S/C31H30Cl2FNO.ClH/c32-25-9-11-28(30(33)19-25)29-4-1-3-24-18-26(36)10-12-27(24)31(29)23-7-5-21(6-8-23)17-22-13-16-35(20-22)15-2-14-34;/h5-12,17-19,36H,1-4,13-16,20H2;1H
InChIKey	SEZIUEQCEFJTEL-UHFFFAOYSA-N
XLogP	8.86
TPSA	23.47 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (CID 169239714) is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is Cl.Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?

The InChIKey is SEZIUEQCEFJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2FNO.ClH/c32-25-9-11-28(30(33)19-25)29-4-1-3-24-18-26(36)10-12-27(24)31(29)23-7-5-21(6-8-23)17-22-13-16-35(20-22)15-2-14-34;/h5-12,17-19,36H,1-4,13-16,20H2;1H.

What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride has a molecular weight of 558.95 g/mol, XLogP of 8.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is sourced from PubChem (CID 169239714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).